5283345
 OpenBabel05082101313D

 29 28  0  0  0  0  0  0  0  0999 V2000
   -2.9602   -2.4053    0.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572    0.6765   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8455    1.6366    0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4730   -0.2954    0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    2.5849   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2861   -1.2949   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828    1.8497   -0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405   -2.1266   -0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9196    0.9448   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9412   -0.3840   -0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8980   -1.1862    0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3285    1.2458   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905    0.0983   -0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5287    2.2346    1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113    1.0755    1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1578    0.2691    1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7979   -0.8491    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6560    3.2154   -0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5533    3.2595    0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8138   -1.9666    0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0532   -0.7617   -0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902    2.5994   -1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4492    1.3096   -1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6026   -2.5976   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0507   -2.9202   -1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0457   -1.5238   -1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6011    1.4253    0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821   -0.9025   -1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5544   -0.6286    1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5283345

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
52
8
33
25
50
46
21
5
11
7
51
22
55
3
29
23
9
26
20
31
40
53
18
4
12
15
49
10
48
54
2
19
14
35
37
43
30
44
24
41
38
28
47
27
13
45
6
17
34
42
32
39
16
36

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 -0.14
11 0.5
27 0.15
28 0.15
29 0.06
7 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00509E1100000008

>  <PUBCHEM_MMFF94_ENERGY>
1.5495

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 18188486857130559741
12841375 5 17977690888602757222
14251705 54 18339364161908062034
19766037 51 18270979950519427406
20201158 50 18198613342158454462
20645476 183 17536600594961982628
20645477 70 17902783395471622791
20711983 138 17987233331072046584
20724930 14 18269272541952463742
20871998 22 18336826497745193441
21061003 4 17774995787237208800
21665056 4 17545041498520675860
23530152 11 16967176098611857149
4416823 128 18410294730725735987
598444 67 17765440850623730797
8809292 202 17981607065954272902

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.23
3.02
0.94
1.32
0.08
0.05
4.39
-0.17
-1.1
0.12
0.21
-0.03
1.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
400.013

>  <PUBCHEM_SHAPE_VOLUME>
140.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
